Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197990

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1197990
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 3
  • Element list: ['Pr', 'Cd', 'Ru']
  • Chemical System: Cd-Pr-Ru
  • Density: 7.3909172522511355
  • Atomic Density: 0.03440899213596153
  • Unit Cell Volume: 1976.2276015324442
  • Molar Volume: 17.501648220919957
  • Full Formula: Pr46 Cd8 Ru14
  • Reduced Formula: Pr23Cd4Ru7
  • Formula Anonymous: A4B7C23
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -372.76824744
  • Final energy per atom: -5.481885991764706
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.